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| SMILES: | S(=O)(=O)(NC1CC(N(CC1)C(=O)C1[NH2+]CCC1)C(=O)NC(C(C)C)C(OC)= O)c1cc(ccc1)C(F)(F)F |
| InChI: | InChI=1/C24H33F3N4O6S/c1-14(2)20(23(34)37-3)29-21(32)19-13-16(9-11-31(19)22(33)18-8-5-10-28-18)30-38(35,36)17-7-4-6-15(12-17)24(25,26)27/h4,6-7,12,14,16,18-20,28,30H,5,8-11,13H2,1-3H3,(H,29,32)/p+1/t16-,18+,19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=62.3542 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 563.618 g/mol | logS: -4.50479 | SlogP: 0.6944 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114868 | Sterimol/B1: 2.48956 | Sterimol/B2: 6.33415 | Sterimol/B3: 7.26658 | |||
| Sterimol/B4: 9.01403 | Sterimol/L: 18.0099 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 778.749 | Positive charged surface: 488.824 | Negative charged surface: 289.925 | Volume: 487.75 | |||
| Hydrophobic surface: 485.82 | Hydrophilic surface: 292.929 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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